ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate

C11H14N2O3 — CID 18172499

IUPACethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
SMILESC=CCn1c(C)ncc(C(=O)OCC)c1=O
InChIInChI=1S/C11H14N2O3/c1-4-6-13-8(3)12-7-9(10(13)14)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyNJDCBDYSKGSBGU-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.91
Rot. Bonds4

About ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate

ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate (PubChem CID 18172499) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
PubChem CID18172499
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
SMILESC=CCn1c(C)ncc(C(=O)OCC)c1=O
InChIInChI=1S/C11H14N2O3/c1-4-6-13-8(3)12-7-9(10(13)14)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyNJDCBDYSKGSBGU-UHFFFAOYSA-N
XLogP0.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
CID 100752742
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
CID 18785620
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 1-ethyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 172821533
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216595
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 3-(ethoxymethyl)-2-methylimidazole-4-carboxylate
CID 134840870

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate (CID 18172499) is ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate is C=CCn1c(C)ncc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate?
The InChIKey is NJDCBDYSKGSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-6-13-8(3)12-7-9(10(13)14)11(15)16-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate?
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate is sourced from PubChem (CID 18172499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).